[4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone

C18H25N3O — CID 121496541

IUPAC[4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(N2CC[C@H]3CNC[C@H]32)CC1
InChIInChI=1S/C18H25N3O/c22-18(14-4-2-1-3-5-14)20-9-7-16(8-10-20)21-11-6-15-12-19-13-17(15)21/h1-5,15-17,19H,6-13H2/t15-,17+/m0/s1
InChIKeyUSAUIIJRELVPNA-DOTOQJQBSA-N
MW299.42 g/mol
LogP1.58
Rot. Bonds2

About [4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone

[4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 121496541) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is [4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone
PubChem CID121496541
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name[4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(N2CC[C@H]3CNC[C@H]32)CC1
InChIInChI=1S/C18H25N3O/c22-18(14-4-2-1-3-5-14)20-9-7-16(8-10-20)21-11-6-15-12-19-13-17(15)21/h1-5,15-17,19H,6-13H2/t15-,17+/m0/s1
InChIKeyUSAUIIJRELVPNA-DOTOQJQBSA-N
XLogP1.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone (CID 121496541) is [4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(N2CC[C@H]3CNC[C@H]32)CC1.
What is the InChIKey of [4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is USAUIIJRELVPNA-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H25N3O/c22-18(14-4-2-1-3-5-14)20-9-7-16(8-10-20)21-11-6-15-12-19-13-17(15)21/h1-5,15-17,19H,6-13H2/t15-,17+/m0/s1.
What are the key properties of [4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone?
[4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 299.42 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 121496541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).